# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 14:08:04 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: (1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CCCCCC[C@@H]1N[S](=O)(=O)N2CCCC2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 H7D  H7D  '(1R,2S)-2-{[(pyrrolidin-1-yl)sulfonyl]amino}cyclooctane-1-carboxylic acid'  ligand  44  20  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H7D
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 H7D  N    N  NC1   0  -0.752   0.0835   0.7800  -0.5663
 H7D  C    C  C     0   0.592  -0.4024  -2.0391   0.1105
 H7D  O    O  OH1   0  -0.582  -0.1774  -2.6673  -1.0344
 H7D  C1   C  CH1   0  -0.382  -1.4894  -0.9815   0.0487
 H7D  C10  C  CH2   0  -0.472   4.0242  -1.0228   1.2844
 H7D  C11  C  CH2   0  -0.485   3.5934  -1.7016  -0.0131
 H7D  C12  C  CH2   0  -0.254   2.9872  -0.5677  -0.8391
 H7D  C2   C  CH2   0  -0.441  -2.2641  -0.9746  -1.2672
 H7D  C3   C  CH2   0  -0.446  -3.5100  -0.0878  -1.3201
 H7D  C4   C  CH2   0  -0.448  -4.4575  -0.2137  -0.1187
 H7D  C5   C  CH2   0  -0.431  -4.3573   0.8958   0.9277
 H7D  C6   C  CH2   0  -0.456  -3.0432   1.0548   1.6917
 H7D  C7   C  CH2   0  -0.439  -1.8386   1.4722   0.8391
 H7D  C8   C  CH1   0  -0.105  -0.8540   0.3545   0.4739
 H7D  C9   C  CH2   0  -0.252   2.9132  -0.0141   1.5458
 H7D  N1   N  N     0  -0.626   2.5593   0.3916   0.1826
 H7D  O1   O  O     0  -0.450   0.2113  -2.2948   1.1195
 H7D  O2   O  OS    0  -0.676   1.8983   2.1966  -1.4101
 H7D  O3   O  OS    0  -0.659   1.3408   2.3471   1.0380
 H7D  S    S  S     0   1.545   1.4928   1.5524  -0.1717
 H7D  H1   H  HNC1  0   0.407  -0.3579   1.2243  -1.3638
 H7D  H2   H  HOH1  0   0.480   0.5052  -3.3437  -0.9072
 H7D  H3   H  HCH1  0   0.291  -2.1784  -1.2617   0.8523
 H7D  H5   H  HCH2  0   0.243   4.9749  -0.5034   1.1475
 H7D  H6   H  HCH2  0   0.256   4.4155  -2.1879  -0.5358
 H7D  H7   H  HCH2  0   0.238   2.8370  -2.4586   0.1977
 H7D  H8   H  HCH2  0   0.251   3.7243  -0.1101  -1.5016
 H7D  H9   H  HCH2  0   0.244   2.1467  -0.9057  -1.4480
 H7D  H10  H  HCH2  0   0.235  -1.6048  -0.7150  -2.0993
 H7D  H11  H  HCH2  0   0.242  -2.5928  -1.9989  -1.4589
 H7D  H12  H  HCH2  0   0.224  -3.2416   0.9588  -1.4779
 H7D  H13  H  HCH2  0   0.241  -4.0461  -0.3770  -2.2268
 H7D  H14  H  HCH2  0   0.234  -5.4862  -0.2070  -0.4871
 H7D  H15  H  HCH2  0   0.221  -4.3338  -1.1931   0.3570
 H7D  H16  H  HCH2  0   0.214  -4.5827   1.8504   0.4393
 H7D  H17  H  HCH2  0   0.226  -5.1555   0.7430   1.6596
 H7D  H18  H  HCH2  0   0.241  -3.2060   1.8233   2.4504
 H7D  H19  H  HCH2  0   0.226  -2.8219   0.1434   2.2565
 H7D  H20  H  HCH2  0   0.227  -2.1838   1.9767  -0.0658
 H7D  H21  H  HCH2  0   0.256  -1.2545   2.2192   1.3775
 H7D  H22  H  HCH1  0   0.274  -0.2737   0.1399   1.3743
 H7D  H23  H  HCH2  0   0.238   2.0718  -0.4841   2.0607
 H7D  H24  H  HCH2  0   0.258   3.2512   0.8367   2.1340
 H7D  H4   H  HCH2  0   0.254   4.1391  -1.7213   2.1123

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 H7D  C10  C11  single  1.526  0.020  1.526
 H7D  C10  C9   single  1.523  0.020  1.523
 H7D  C11  C12  single  1.528  0.020  1.528
 H7D  C9   N1   single  1.466  0.020  1.466
 H7D  C12  N1   single  1.465  0.020  1.465
 H7D  C6   C7   single  1.534  0.020  1.534
 H7D  C6   C5   single  1.528  0.020  1.528
 H7D  N1   S    single  1.616  0.020  1.616
 H7D  C7   C8   single  1.534  0.020  1.534
 H7D  C5   C4   single  1.528  0.020  1.528
 H7D  N    C8   single  1.464  0.020  1.464
 H7D  N    S    single  1.655  0.020  1.655
 H7D  C8   C1   single  1.539  0.020  1.539
 H7D  S    O3   double  1.455  0.020  1.455
 H7D  S    O2   double  1.454  0.020  1.454
 H7D  C4   C3   single  1.535  0.020  1.535
 H7D  C3   C2   single  1.530  0.020  1.530
 H7D  C1   C2   single  1.527  0.020  1.527
 H7D  C1   C    single  1.518  0.020  1.518
 H7D  O1   C    double  1.208  0.020  1.208
 H7D  C    O    single  1.325  0.020  1.325
 H7D  N    H1   single  0.890  0.020  1.040
 H7D  O    H2   single  0.850  0.020  0.980
 H7D  C1   H3   single  0.970  0.020  1.090
 H7D  C10  H4   single  0.970  0.020  1.090
 H7D  C10  H5   single  0.970  0.020  1.090
 H7D  C11  H6   single  0.970  0.020  1.090
 H7D  C11  H7   single  0.970  0.020  1.090
 H7D  C12  H8   single  0.970  0.020  1.090
 H7D  C12  H9   single  0.970  0.020  1.090
 H7D  C2   H10  single  0.970  0.020  1.090
 H7D  C2   H11  single  0.970  0.020  1.090
 H7D  C3   H12  single  0.970  0.020  1.090
 H7D  C3   H13  single  0.970  0.020  1.090
 H7D  C4   H14  single  0.970  0.020  1.090
 H7D  C4   H15  single  0.970  0.020  1.090
 H7D  C5   H16  single  0.970  0.020  1.090
 H7D  C5   H17  single  0.970  0.020  1.090
 H7D  C6   H18  single  0.970  0.020  1.090
 H7D  C6   H19  single  0.970  0.020  1.090
 H7D  C7   H20  single  0.970  0.020  1.090
 H7D  C7   H21  single  0.970  0.020  1.090
 H7D  C8   H22  single  0.970  0.020  1.090
 H7D  C9   H23  single  0.970  0.020  1.090
 H7D  C9   H24  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 H7D  H1   N    S    110.72  3.000
 H7D  H1   N    C8   114.04  3.000
 H7D  S    N    C8   120.78  3.000
 H7D  O1   C    C1   123.03  3.000
 H7D  O1   C    O    122.34  3.000
 H7D  C1   C    O    114.63  3.000
 H7D  H2   O    C    109.69  3.000
 H7D  H3   C1   C8   106.21  3.000
 H7D  H3   C1   C2   108.33  3.000
 H7D  C8   C1   C2   116.33  3.000
 H7D  H3   C1   C    104.03  3.000
 H7D  C2   C1   C    113.67  3.000
 H7D  C8   C1   C    107.33  3.000
 H7D  H5   C10  H4   107.96  3.000
 H7D  H5   C10  C9   109.97  3.000
 H7D  H4   C10  C9   111.79  3.000
 H7D  H5   C10  C11  110.53  3.000
 H7D  H4   C10  C11  113.00  3.000
 H7D  C9   C10  C11  103.56  3.000
 H7D  H7   C11  H6   107.84  3.000
 H7D  H7   C11  C12  110.14  3.000
 H7D  H6   C11  C12  111.80  3.000
 H7D  H7   C11  C10  109.88  3.000
 H7D  H6   C11  C10  113.18  3.000
 H7D  C12  C11  C10  103.97  3.000
 H7D  H9   C12  H8   108.13  3.000
 H7D  H9   C12  N1   111.52  3.000
 H7D  H8   C12  N1   110.24  3.000
 H7D  H9   C12  C11  112.16  3.000
 H7D  H8   C12  C11  111.79  3.000
 H7D  N1   C12  C11  102.99  3.000
 H7D  H11  C2   H10  105.70  3.000
 H7D  H11  C2   C3   107.00  3.000
 H7D  H10  C2   C3   109.09  3.000
 H7D  H11  C2   C1   107.43  3.000
 H7D  H10  C2   C1   110.56  3.000
 H7D  C3   C2   C1   116.45  3.000
 H7D  H13  C3   H12  104.75  3.000
 H7D  H13  C3   C4   108.97  3.000
 H7D  H12  C3   C4   110.08  3.000
 H7D  H13  C3   C2   105.95  3.000
 H7D  H12  C3   C2   111.12  3.000
 H7D  C4   C3   C2   115.33  3.000
 H7D  H15  C4   H14  104.96  3.000
 H7D  H15  C4   C5   110.14  3.000
 H7D  H14  C4   C5   106.75  3.000
 H7D  H15  C4   C3   110.08  3.000
 H7D  H14  C4   C3   108.46  3.000
 H7D  C5   C4   C3   115.84  3.000
 H7D  H17  C5   H16  105.66  3.000
 H7D  H17  C5   C6   107.91  3.000
 H7D  H16  C5   C6   108.00  3.000
 H7D  H17  C5   C4   107.99  3.000
 H7D  H16  C5   C4   108.29  3.000
 H7D  C6   C5   C4   118.30  3.000
 H7D  H19  C6   H18  104.93  3.000
 H7D  H19  C6   C7   110.76  3.000
 H7D  H18  C6   C7   108.17  3.000
 H7D  H19  C6   C5   110.19  3.000
 H7D  H18  C6   C5   107.00  3.000
 H7D  C7   C6   C5   115.20  3.000
 H7D  H21  C7   H20  105.18  3.000
 H7D  H21  C7   C8   105.83  3.000
 H7D  H20  C7   C8   110.02  3.000
 H7D  H21  C7   C6   109.43  3.000
 H7D  H20  C7   C6   109.76  3.000
 H7D  C8   C7   C6   116.00  3.000
 H7D  H22  C8   C7   106.74  3.000
 H7D  H22  C8   C1   106.04  3.000
 H7D  C7   C8   C1   115.68  3.000
 H7D  H22  C8   N    107.61  3.000
 H7D  C1   C8   N    108.69  3.000
 H7D  C7   C8   N    111.63  3.000
 H7D  H24  C9   H23  108.70  3.000
 H7D  H24  C9   N1   111.18  3.000
 H7D  H23  C9   N1   111.80  3.000
 H7D  H24  C9   C10  112.59  3.000
 H7D  H23  C9   C10  110.96  3.000
 H7D  N1   C9   C10  101.53  3.000
 H7D  S    N1   C9   124.22  3.000
 H7D  S    N1   C12  120.68  3.000
 H7D  C9   N1   C12  113.37  3.000
 H7D  O3   S    O2   119.69  3.000
 H7D  O2   S    N1   108.73  3.000
 H7D  O3   S    N1   106.20  3.000
 H7D  O2   S    N    103.97  3.000
 H7D  O3   S    N    111.35  3.000
 H7D  N1   S    N    106.21  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 H7D  CONST_01  H2   O    C    C1   180.00   0.0  0
 H7D  Var_01    N1   C12  C11  C10  -25.19  30.0  1
 H7D  Var_02    C12  N1   C9   C10   19.94  30.0  1
 H7D  Var_03    N1   C9   C10  C11  -34.76  30.0  1
 H7D  Var_04    C9   N1   C12  C11    3.21  30.0  1
 H7D  Var_05    C9   C10  C11  C12   37.88  30.0  1
 H7D  Var_06    N1   S    N    C8    84.11  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 H7D  chir_01  C1  C8  C2  C   negativ
 H7D  chir_02  C8  N   C1  C7  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 H7D  plan-1  C   0.020
 H7D  plan-1  O   0.020
 H7D  plan-1  C1  0.020
 H7D  plan-1  O1  0.020
 H7D  plan-1  H2  0.020

